(2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane

C17H30N4O2S — CID 95556038

IUPAC(2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane
SMILESCCn1cc(S(=O)(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C17H30N4O2S/c1-4-20-12-16(10-18-20)24(22,23)21-9-5-8-19(11-15-6-7-15)17(13-21)14(2)3/h10,12,14-15,17H,4-9,11,13H2,1-3H3/t17-/m0/s1
InChIKeyGSJMGLLNUVJFCW-KRWDZBQOSA-N
MW354.52 g/mol
LogP2.03
Rot. Bonds6

About (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane

(2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane (PubChem CID 95556038) has the molecular formula C17H30N4O2S and a molecular weight of 354.52 g/mol. Its IUPAC name is (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name(2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane
PubChem CID95556038
Molecular FormulaC17H30N4O2S
Molecular Weight354.52 g/mol
Exact Mass354.21
IUPAC Name(2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane
SMILESCCn1cc(S(=O)(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C17H30N4O2S/c1-4-20-12-16(10-18-20)24(22,23)21-9-5-8-19(11-15-6-7-15)17(13-21)14(2)3/h10,12,14-15,17H,4-9,11,13H2,1-3H3/t17-/m0/s1
InChIKeyGSJMGLLNUVJFCW-KRWDZBQOSA-N
XLogP2.03
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-4-propan-2-ylpiperidine
CID 103504216
1-ethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]pyrazole-4-sulfonamide
CID 19684462
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
CID 113419392
5-(1-ethylpyrazol-4-yl)sulfonyl-1-methyl-1,5-diazacycloundecan-2-one
CID 110201452
2-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-5-methyl-1-propylimidazole
CID 164637005
2-[4-(3-methoxypiperidin-1-yl)sulfonylpyrazol-1-yl]ethanamine
CID 102971787
2-[4-(3-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510995
3-[1-(2-chloroethyl)pyrazol-4-yl]sulfonyl-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79165195
2-[4-(3-aminopiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane?
The IUPAC name of (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane (CID 95556038) is (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane.
What is the SMILES notation for (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane?
The canonical SMILES for (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane is CCn1cc(S(=O)(=O)N2CCCN(CC3CC3)[C@H](C(C)C)C2)cn1.
What is the InChIKey of (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane?
The InChIKey is GSJMGLLNUVJFCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H30N4O2S/c1-4-20-12-16(10-18-20)24(22,23)21-9-5-8-19(11-15-6-7-15)17(13-21)14(2)3/h10,12,14-15,17H,4-9,11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane?
(2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane has a molecular weight of 354.52 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(cyclopropylmethyl)-4-(1-ethylpyrazol-4-yl)sulfonyl-2-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 95556038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).