4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid

C16H19ClN2O10S3 — CID 18431390

IUPAC4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESO=C(NCCCS(=O)(=O)CCCl)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C16H19ClN2O10S3/c17-4-7-30(22,23)6-1-5-18-16(21)19-12-2-3-14(32(27,28)29)11-8-10(31(24,25)26)9-13(20)15(11)12/h2-3,8-9,20H,1,4-7H2,(H2,18,19,21)(H,24,25,26)(H,27,28,29)
InChIKeyAUOOQXQAHIAEMI-UHFFFAOYSA-N
MW530.99 g/mol
LogP1.20
Rot. Bonds9

About 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid

4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid (PubChem CID 18431390) has the molecular formula C16H19ClN2O10S3 and a molecular weight of 530.99 g/mol. Its IUPAC name is 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
PubChem CID18431390
Molecular FormulaC16H19ClN2O10S3
Molecular Weight530.99 g/mol
Exact Mass529.99
IUPAC Name4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid
SMILESO=C(NCCCS(=O)(=O)CCCl)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C16H19ClN2O10S3/c17-4-7-30(22,23)6-1-5-18-16(21)19-12-2-3-14(32(27,28)29)11-8-10(31(24,25)26)9-13(20)15(11)12/h2-3,8-9,20H,1,4-7H2,(H2,18,19,21)(H,24,25,26)(H,27,28,29)
InChIKeyAUOOQXQAHIAEMI-UHFFFAOYSA-N
XLogP1.20
TPSA204.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloroacetyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 88695738
5-hydroxy-4-(pentylamino)naphthalene-1,7-disulfonic acid
CID 88684321
CID 173448929
CID 173448929
5-hydroxy-4-(methanesulfonamido)naphthalene-1,7-disulfonic acid
CID 19366275
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
4-(benzenesulfonamido)-5-hydroxynaphthalene-1,7-disulfonic acid
CID 19366271
4-[3-(2-chloroethylsulfonyl)propylamino]benzenesulfonic acid
CID 19078111
8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
CID 22756246
2-[carboxymethyl-(8-hydroxy-4,6-disulfonaphthalen-1-yl)amino]acetic acid
CID 23422692
8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
CID 6331086
CID 6331086
8-(methylamino)naphthalene-1,3,5-trisulfonic acid
CID 129203835

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The IUPAC name of 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid (CID 18431390) is 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid is O=C(NCCCS(=O)(=O)CCCl)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid?
The InChIKey is AUOOQXQAHIAEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O10S3/c17-4-7-30(22,23)6-1-5-18-16(21)19-12-2-3-14(32(27,28)29)11-8-10(31(24,25)26)9-13(20)15(11)12/h2-3,8-9,20H,1,4-7H2,(H2,18,19,21)(H,24,25,26)(H,27,28,29).
What are the key properties of 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid?
4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid has a molecular weight of 530.99 g/mol, XLogP of 1.20, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroethylsulfonyl)propylcarbamoylamino]-5-hydroxynaphthalene-1,7-disulfonic acid is sourced from PubChem (CID 18431390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).