N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine

C16H26N2O4S2 — CID 96564929

IUPACN-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCN(C)C)cc1
InChIInChI=1S/C16H26N2O4S2/c1-4-13-5-7-14(8-6-13)24(21,22)16-12-23(19,20)11-15(16)17-9-10-18(2)3/h5-8,15-17H,4,9-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyAFAKJWHESKDGLT-HZPDHXFCSA-N
MW374.53 g/mol
LogP0.34
Rot. Bonds7

About N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine

N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 96564929) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID96564929
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC NameN-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCN(C)C)cc1
InChIInChI=1S/C16H26N2O4S2/c1-4-13-5-7-14(8-6-13)24(21,22)16-12-23(19,20)11-15(16)17-9-10-18(2)3/h5-8,15-17H,4,9-12H2,1-3H3/t15-,16-/m1/s1
InChIKeyAFAKJWHESKDGLT-HZPDHXFCSA-N
XLogP0.34
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 96564929) is N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine is CCc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2NCCN(C)C)cc1.
What is the InChIKey of N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is AFAKJWHESKDGLT-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-4-13-5-7-14(8-6-13)24(21,22)16-12-23(19,20)11-15(16)17-9-10-18(2)3/h5-8,15-17H,4,9-12H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 374.53 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 96564929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).