2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide

C16H27Cl3N4O4S — CID 176883444

IUPAC2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide
SMILESO=C(CCl)NCCCN(CCCNC(=O)CCl)C(=O)CSCCNC(=O)CCl
InChIInChI=1S/C16H27Cl3N4O4S/c17-9-13(24)20-3-1-6-23(7-2-4-21-14(25)10-18)16(27)12-28-8-5-22-15(26)11-19/h1-12H2,(H,20,24)(H,21,25)(H,22,26)
InChIKeySNYSVFPMFLUKRT-UHFFFAOYSA-N
MW477.84 g/mol
LogP0.39
Rot. Bonds16

About 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide

2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide (PubChem CID 176883444) has the molecular formula C16H27Cl3N4O4S and a molecular weight of 477.84 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide
PubChem CID176883444
Molecular FormulaC16H27Cl3N4O4S
Molecular Weight477.84 g/mol
Exact Mass476.08
IUPAC Name2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide
SMILESO=C(CCl)NCCCN(CCCNC(=O)CCl)C(=O)CSCCNC(=O)CCl
InChIInChI=1S/C16H27Cl3N4O4S/c17-9-13(24)20-3-1-6-23(7-2-4-21-14(25)10-18)16(27)12-28-8-5-22-15(26)11-19/h1-12H2,(H,20,24)(H,21,25)(H,22,26)
InChIKeySNYSVFPMFLUKRT-UHFFFAOYSA-N
XLogP0.39
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.84
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-ethylsulfanylethyl)acetamide
CID 82110577
2-[3-[2-(dipropylamino)-2-oxoethyl]sulfanylpropylsulfanyl]-N,N-dipropylacetamide
CID 71326230
2-butylsulfanyl-N,N-bis(2-hydroxyethyl)acetamide
CID 61236004
tert-butyl N-[2-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84558313
N-(6-aminohexyl)-2-chloroacetamide
CID 14484874
2-chloro-N-(8-hydroxyoctyl)acetamide;ethane
CID 142307280
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
CID 143837667
2-(2-acetamidoethylsulfanyl)-N-[4-(3-aminopropylamino)butyl]acetamide
CID 118721820
4-chloro-N-(2-ethylsulfanylethyl)butanamide
CID 82109496
N-butyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66127230
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide (CID 176883444) is 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide is O=C(CCl)NCCCN(CCCNC(=O)CCl)C(=O)CSCCNC(=O)CCl.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide?
The InChIKey is SNYSVFPMFLUKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl3N4O4S/c17-9-13(24)20-3-1-6-23(7-2-4-21-14(25)10-18)16(27)12-28-8-5-22-15(26)11-19/h1-12H2,(H,20,24)(H,21,25)(H,22,26).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide?
2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide has a molecular weight of 477.84 g/mol, XLogP of 0.39, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]ethylsulfanyl]-N,N-bis[3-[(2-chloroacetyl)amino]propyl]acetamide is sourced from PubChem (CID 176883444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).